Surface energies of hematite faces and heats of oxygen adsorption: Calculations by modified semiempirical interacting bonds method

被引：16

作者：

Bulgakov, NN

Sadykov, VA

机构：

[1] Federal Scientific Center, Boreskov Institute of Catalysis

来源：

REACTION KINETICS AND CATALYSIS LETTERS | 1996年 / 58卷 / 02期

关键词：

faces of corundum-type oxides; atomic structure; semiempirical calculations; surface energies; heats of oxygen adsorption;

D O I：

10.1007/BF02067050

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Modified semiempirical Interacting Bonds Method in the slab approximation with due regard for relaxation after free surface formation was used to calculate surface energies and heats of oxygen adsorption for various faces of hematite. The results obtained explained faceting of some faces after high-temperature annealing and formed bases for analysis of the structure sensitivity of CO oxidation reaction catalyzed by oxides with corundum-type structures.

引用

页码：397 / 402

页数：6

共 11 条

[1] Surface energies of hematite faces and heats of oxygen adsorption: Calculations by modified semiempirical interacting bonds method
React Kinet Catal Lett, 2 (397):
[2] Surface Energies and Heats of Oxygen Adsorption in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method
N. N. Bulgakov
V.A. Sadykov
V. V. Lunin
E. Kemnitz
Reaction Kinetics and Catalysis Letters, 2002, 76 : 111 - 116
[3] Surface energies and heats of oxygen adsorption in ceria/ceria-zirconia solid solutions: Analysis by semiempirical interacting bonds method
Bulgakov, NN
Sadykov, VA
Lunin, VV
Kemnitz, E
REACTION KINETICS AND CATALYSIS LETTERS, 2002, 76 (01): : 111 - 116
[4] CALCULATION OF ENERGY-SPECTRUM OF SURFACE OXYGEN ON CUO BY INTERACTING BONDS METHOD
BULGAKOV, NN
ALEKSANDROV, VY
POPOVSKII, VV
REACTION KINETICS AND CATALYSIS LETTERS, 1976, 4 (04): : 473 - 478
[5] CALCULATION OF HEAT OF SURFACE CLUSTER FORMATION AND OXYGEN-ADSORPTION ON COPPER-MAGNESIUM OXIDE CATALYSTS BY INTERACTING BONDS METHOD
BULGAKOV, NN
ALEKSANDROV, VY
POPOVSKII, VV
REACTION KINETICS AND CATALYSIS LETTERS, 1978, 8 (01): : 59 - 64
[6] CALCULATION OF EECTRONIC STRUCTURE OF SMALL MOLECULES WITH SATURATED BONDS .1. SEMIEMPIRICAL CALCULATIONS OF TERM ENERGIES OF OXYGEN, NITROGEN, AND CARBON AND THEIR IONS
MISURKIN, IA
OVCHINNIKOV, AA
OPTICS AND SPECTROSCOPY-USSR, 1971, 30 (04): : 334 - +
[7] Lattice Defects and Oxygen Absorption/Migration in Ceria/Ceria-Zirconia Solid Solutions: Analysis by Semiempirical Interacting Bonds Method
N. N Bulgakov
V.A. Sadykov
V. V. Lunin
E. Kemnitz
Reaction Kinetics and Catalysis Letters, 2002, 76 : 103 - 110
[8] Lattice defects and oxygen absorption/migration in ceria/ceria-zirconia solid solutions: Analysis by Semiempirical Interacting Bonds Method
Bulgakov, NN
Sadykov, VA
Lunin, VV
Kemnitz, E
REACTION KINETICS AND CATALYSIS LETTERS, 2002, 76 (01): : 103 - 110
[9] Surface intermediates in the catalytic reaction of NO+H2 on Rh studied by method of interacting bonds calculations
A.R. Cholach
N.N. Bulgakov
Catalysis Letters, 1997, 48 : 191 - 198
[10] Surface intermediates in the catalytic reaction of NO+H2 on Rh studied by method of interacting bonds calculations
Cholach, AR
Bulgakov, NN
CATALYSIS LETTERS, 1997, 48 (3-4) : 191 - 198

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